2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde

C25H20N2O4 — CID 174846626

IUPAC2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde
SMILESCOc1ccc(NCc2ccc3c(c2)c(C(=O)C=O)cn3C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O4/c1-31-20-10-8-19(9-11-20)26-14-17-7-12-23-21(13-17)22(24(29)16-28)15-27(23)25(30)18-5-3-2-4-6-18/h2-13,15-16,26H,14H2,1H3
InChIKeyOXJJPWYXKWCJDA-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.33
Rot. Bonds7

About 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde

2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde (PubChem CID 174846626) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde
PubChem CID174846626
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde
SMILESCOc1ccc(NCc2ccc3c(c2)c(C(=O)C=O)cn3C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O4/c1-31-20-10-8-19(9-11-20)26-14-17-7-12-23-21(13-17)22(24(29)16-28)15-27(23)25(30)18-5-3-2-4-6-18/h2-13,15-16,26H,14H2,1H3
InChIKeyOXJJPWYXKWCJDA-UHFFFAOYSA-N
XLogP4.33
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde (CID 174846626) is 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde is COc1ccc(NCc2ccc3c(c2)c(C(=O)C=O)cn3C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde?
The InChIKey is OXJJPWYXKWCJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-20-10-8-19(9-11-20)26-14-17-7-12-23-21(13-17)22(24(29)16-28)15-27(23)25(30)18-5-3-2-4-6-18/h2-13,15-16,26H,14H2,1H3.
What are the key properties of 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde?
2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde has a molecular weight of 412.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174846626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).